Chemical Properties of Dehydroergosterol (CAS 516-85-8)

InChI

InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m1/s1

InChI Key

QSVJYFLQYMVBDR-JTVTWGPISA-N

Formula

C28H42O

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3=CCC21C

Molecular Weight¹

394.63

CAS

516-85-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.01	kJ/mol	Joback Calculated Property
logPoct/wat	7.251		Crippen Calculated Property
McVol	350.610	ml/mol	McGowan Calculated Property
Inp	[3150.00; 3214.90]
Inp	3214.90		NIST
Inp	3150.00		NIST
Inp	3214.90		NIST
Inp	3150.00		NIST
Tfus	432.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1292.94; 1510.07]	J/mol×K	[991.60; 1222.71]
Cp,gas	1292.94	J/mol×K	991.60	Joback Calculated Property
Cp,gas	1324.47	J/mol×K	1030.12	Joback Calculated Property
Cp,gas	1357.35	J/mol×K	1068.64	Joback Calculated Property
Cp,gas	1391.97	J/mol×K	1107.16	Joback Calculated Property
Cp,gas	1428.70	J/mol×K	1145.67	Joback Calculated Property
Cp,gas	1467.94	J/mol×K	1184.19	Joback Calculated Property
Cp,gas	1510.07	J/mol×K	1222.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dehydroergosterol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.